title: Benchmark study on the smallest bimolecular nucleophilic substitution reaction: H⁻+CH₄-->CH₄+H⁻.
abstract: We report here a benchmark study on the bimolecular nucleophilic substitution (S(N)2) reaction between hydride and methane, for which we have obtained reference energies at the coupled cluster toward full configuration-interaction limit (CC-cf/CBS). Several wavefunction (HF, MP2, coupled cluster) and density functional methods are compared for their reliability regarding these reference data.
authors.affiliation: Institució Catalana de Recerca i Estudis Avançats-ICREA, Pg. Lluís Companys 23, 08010 Barcelona, Spain. marcel.swart@icrea.cat
authors.forename: Marcel
authors.initials: M
authors.lastname: Swart
authors.forename: F Matthias
authors.initials: FM
authors.lastname: Bickelhaupt
mesh_terms: D001685:Biological Factors / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D008697:Methane / Q000737:chemistry*; D008958:Models, Molecular; D013816:Thermodynamics
chemical_list: D001685:Biological Factors; D006859:Hydrogen; D008697:Methane